methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

C19H21ClN2O5S — CID 1248288

IUPACmethyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12-5-8-15(9-6-12)22(28(4,25)26)13(2)18(23)21-17-11-14(19(24)27-3)7-10-16(17)20/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyLWGFQGUEFXHDSE-CYBMUJFWSA-N
MW424.91 g/mol
LogP3.23
Rot. Bonds6

About methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 1248288) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID1248288
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namemethyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12-5-8-15(9-6-12)22(28(4,25)26)13(2)18(23)21-17-11-14(19(24)27-3)7-10-16(17)20/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyLWGFQGUEFXHDSE-CYBMUJFWSA-N
XLogP3.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130
methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
CID 132671666
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99957793
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248741
methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
CID 133262134
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 132664782
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2235348
N-(2-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666717
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126416687
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126412221
(2R)-N-(2,4-difluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2239790

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 1248288) is methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is LWGFQGUEFXHDSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12-5-8-15(9-6-12)22(28(4,25)26)13(2)18(23)21-17-11-14(19(24)27-3)7-10-16(17)20/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 1248288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).